3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide

C12H22INS — CID 13366446

IUPAC3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
SMILESCCCCCCC[n+]1c(C)csc1C.[I-]
InChIInChI=1S/C12H22NS.HI/c1-4-5-6-7-8-9-13-11(2)10-14-12(13)3;/h10H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyGXRDOEDIRBFLLQ-UHFFFAOYSA-M
MW339.29 g/mol
LogP0.63
Rot. Bonds6

About 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide

3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide (PubChem CID 13366446) has the molecular formula C12H22INS and a molecular weight of 339.29 g/mol. Its IUPAC name is 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
PubChem CID13366446
Molecular FormulaC12H22INS
Molecular Weight339.29 g/mol
Exact Mass339.05
IUPAC Name3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
SMILESCCCCCCC[n+]1c(C)csc1C.[I-]
InChIInChI=1S/C12H22NS.HI/c1-4-5-6-7-8-9-13-11(2)10-14-12(13)3;/h10H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyGXRDOEDIRBFLLQ-UHFFFAOYSA-M
XLogP0.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide
CID 66779183
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
(2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
CID 10283329
3-hexyl-2-methyl-1,3-thiazol-3-ium
CID 151852754
3-heptyl-2-methyl-1,3-thiazol-3-ium
CID 87997438
2,4,6-trimethyl-1-[10-(2,4,6-trimethylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 135391858
1-butyl-2,6-dimethylpyridin-1-ium bromide
CID 57350079
3-heptyl-2-[7-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-4-methyl-1,3-thiazole
CID 76662111
4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
CID 59324088
5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium
CID 86747170
10-octadecylacridin-10-ium
CID 19067410

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide (CID 13366446) is 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide is CCCCCCC[n+]1c(C)csc1C.[I-].
What is the InChIKey of 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide?
The InChIKey is GXRDOEDIRBFLLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22NS.HI/c1-4-5-6-7-8-9-13-11(2)10-14-12(13)3;/h10H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide?
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide has a molecular weight of 339.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 13366446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).